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Ab Initio Integrated Multi-Center Molecular Orbitals Method for Large Cluster Systems:  Total Energy and Normal Vibration

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journal contribution
posted on 22.09.2005 by Shogo Sakai, Shoji Morita
A new computational scheme integrating multi-center ab initio molecular orbitals for determining total energy and normal vibration of large cluster systems is presented. This method can be used to treat large cluster systems such as solvents by quantum mechanics. The geometry parameters, the total energies, the relative energies, and the normal vibrations for four models of water cluster, the hydrated hydronium ion complex, and the transition state of proton transfer are calculated by the present method and are compared with those obtained by the full ab initio MO method. The results agree very well. The scheme proposed in this article is also intended to be used in modeling computer cluster systems using parallel algorithms.